N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine

C10H9BrF3NO2 — CID 107335872

IUPACN-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
SMILESFC(F)(F)Oc1ccc(NC2COC2)cc1Br
InChIInChI=1S/C10H9BrF3NO2/c11-8-3-6(15-7-4-16-5-7)1-2-9(8)17-10(12,13)14/h1-3,7,15H,4-5H2
InChIKeyXKRABVFHHZRHPO-UHFFFAOYSA-N
MW312.09 g/mol
LogP3.16
Rot. Bonds3

About N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine

N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine (PubChem CID 107335872) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
PubChem CID107335872
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC NameN-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
SMILESFC(F)(F)Oc1ccc(NC2COC2)cc1Br
InChIInChI=1S/C10H9BrF3NO2/c11-8-3-6(15-7-4-16-5-7)1-2-9(8)17-10(12,13)14/h1-3,7,15H,4-5H2
InChIKeyXKRABVFHHZRHPO-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
CID 107335818
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]oxolane-3-carboxamide
CID 107336426
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335961
3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 107335998
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
N-[3-bromo-4-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 107336439
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine?
The IUPAC name of N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine (CID 107335872) is N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine.
What is the SMILES notation for N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine?
The canonical SMILES for N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine is FC(F)(F)Oc1ccc(NC2COC2)cc1Br.
What is the InChIKey of N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine?
The InChIKey is XKRABVFHHZRHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c11-8-3-6(15-7-4-16-5-7)1-2-9(8)17-10(12,13)14/h1-3,7,15H,4-5H2.
What are the key properties of N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine?
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine has a molecular weight of 312.09 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine is sourced from PubChem (CID 107335872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).